相关论文: Multi-Objective-Guided Discrete Flow Matching for …

We introduce Statistical Flow Matching (SFM), a novel and mathematically rigorous flow-matching framework on the manifold of parameterized probability measures inspired by the results from information geometry. We demonstrate the…

Flow Matching (FM) has recently emerged as a leading approach for high-fidelity visual generation, offering a robust continuous-time alternative to ordinary differential equation (ODE) based models. However, despite their success, FM models…

Discrete Flow-based Models (DFMs) are powerful generative models for high-quality discrete data but typically suffer from slow sampling speeds due to their reliance on iterative decoding processes. This reliance on a multi-step process…

Molecular Dynamics (MD) is crucial in various fields such as materials science, chemistry, and pharmacology to name a few. Conventional MD software struggles with the balance between time cost and prediction accuracy, which restricts its…

We introduce FragFM, a novel hierarchical framework via fragment-level discrete flow matching for efficient molecular graph generation. FragFM generates molecules at the fragment level, leveraging a coarse-to-fine autoencoder to reconstruct…

Guidance provides a simple and effective framework for posterior sampling by steering the generation process towards the desired distribution. When modeling discrete data, existing approaches mostly focus on guidance with the first-order…

Diffusion models (DMs) are capable of generating remarkably high-quality samples by iteratively denoising a random vector, a process that corresponds to moving along the probability flow ordinary differential equation (PF ODE).…

In order to decode the human brain, Multivariate Pattern (MVP) classification generates cognitive models by using functional Magnetic Resonance Imaging (fMRI) datasets. As a standard pipeline in the MVP analysis, brain patterns in…

The emergence of generative models enables the creation of texts and images tailored to users' preferences. Existing personalized generative models have two critical limitations: lacking a dedicated paradigm for accurate preference…

We propose Riemannian Flow Matching (RFM), a simple yet powerful framework for training continuous normalizing flows on manifolds. Existing methods for generative modeling on manifolds either require expensive simulation, are inherently…

Over the past decade, advances in generative modeling, such as generative adversarial networks, masked autoencoders, and diffusion models, have significantly transformed biological research and discovery, enabling breakthroughs in molecule…

Physics-constrained generative modeling aims to produce high-dimensional samples that are both physically consistent and distributionally accurate, a task that remains challenging due to often conflicting optimization objectives. Recent…

In energy science, Darcy flow in heterogeneous porous media is a central problem in reservoir sim-ulation. However, the pronounced multiscale characteristics of such media pose significant challenges to conventional numerical methods in…

Masked Diffusion Models (MDMs) offer a promising alternative to autoregressive language models by enabling parallel token generation and bidirectional context modeling. However, their inference speed is significantly limited by the…

The biological functions of proteins often depend on dynamic structural ensembles. In this work, we develop a flow-based generative modeling approach for learning and sampling the conformational landscapes of proteins. We repurpose highly…

Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…

Data heterogeneity hinders clinical deployment of medical image analysis models, and generative data augmentation helps mitigate this issue. However, recent diffusion-based methods that synthesize image-mask pairs often ignore distribution…

Flow-matching generative models are increasingly used to simulate cell responses to biological perturbations. However, the design space for building such models is large and underexplored. We systematically analyse the design space of flow…

Diffusion and flow matching models have recently emerged as promising approaches for peptide binder design. Despite their progress, these models still face two major challenges. First, categorical sampling of discrete residue types…

The multi-step denoising process in diffusion and Flow Matching models causes major efficiency issues, which motivates research on few-step generation. We present Solution Flow Models (SoFlow), a framework for one-step generation from…